Solvation strategies for free-energy calculations in a halogen-bonded complex: implicit, explicit, and machine learning approaches

Journal:

Chemical Science

Published:

2025-12-10

DOI:

10.1039/d5sc06336a

Affiliations:

4

Authors:

5

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Institutions	Authors	Share
Institute of Organic Chemistry and Biochemistry, CAS, Czech Republic	3.333333	0.67
IT4Innovations National Supercomputing Center, Czech Republic	0.833333	0.17
Comenius University in Bratislava (UK), Slovakia	0.500000	0.10
Palacky University (PU), Czech Republic	0.333333	0.07

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